Back to Search
Β-Lapachone
CAS: 4707-32-8 | C15H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4707-32-8
Molecular Formula:
C15H14O3
Molecular Mass:
242.27 g/mol
Names and Synonyms:
Β-Lapachone
2H-Naphtho[1,2-b]pyran-5,6-dione, 3,4-dihydro-2,2-dimethyl-
3,4-Dihydro-2,2-dimethyl-2H-naphtho[1,2-b]pyran-5,6-dione
β-Lapachone
SL 11001
NSC 26326
NSC 629749
ARQ 501
MB 12066
2,2-Dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione
Identifiers:
SMILES:
CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O
InChI:
InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3
Key Properties
Melting Point
124.5-125.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.27 g/mol | CAS Common Chemistry |
| 242.274 g/mol | RDKit | |
| 242.094294308 g/mol | RDKit | |
| Canonical SMILES | O=C1C(=O)C2=C(OC(C)(C)CC2)C=3C=CC=CC13 | CAS Common Chemistry |
| InChI | InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QZPQTZZNNJUOLS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 124.5-125.5 °C | CAS Common Chemistry |
| Name | β-Lapachone | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 2.7521000000000013 | RDKit |
| Molar Refractivity | 67.09750000000003 | RDKit |
